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Sc3Se5

Alexandria ALEX

Alex-ID: agm005491069 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sc3Se5
Alex-ID
agm005491069
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
161.71
ų
Cell a
5.6058
Å
Cell b
5.6058
Å
Cell c
5.2184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Se5
Sc
3.00 · 37.5%
Se
5.00 · 62.5%

Energy & Stability

Energy above hull
0.5427
eV/atom
Formation energy
-1.0604
eV/atom
Corrected total energy
-44.9307
eV
Raw total energy
-44.9307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0232
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A3B5_196_spg65

Decomposition

Sc2Se3 Se

Computed at

2023-03-19 03:50:22.265266

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005491069).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005491069
data_agm005491069
_cell_length_a     5.60579
_cell_length_b     5.60579
_cell_length_c     5.21845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.57179
_cell_volume       161.70620
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.79098 0.20902 0.50000 1.00000
  Sc3 Sc 0.20902 0.79098 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.29471 0.29471 0.50000 1.00000
  Se5 Se 0.70529 0.70529 0.50000 1.00000
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